(3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C20H34O3 — CID 102378298

IUPAC(3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CCC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](CO)CC[C@@]12C
InChIInChI=1S/C20H34O3/c1-14(12-18(22)23)8-10-20(4)16(13-21)9-11-19(3)15(2)6-5-7-17(19)20/h6,14,16-17,21H,5,7-13H2,1-4H3,(H,22,23)/t14-,16+,17+,19+,20+/m1/s1
InChIKeyWJKNXKAPAFRTHJ-GVJFSJSTSA-N
MW322.49 g/mol
LogP4.65
Rot. Bonds6

About (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

(3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 102378298) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID102378298
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CCC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](CO)CC[C@@]12C
InChIInChI=1S/C20H34O3/c1-14(12-18(22)23)8-10-20(4)16(13-21)9-11-19(3)15(2)6-5-7-17(19)20/h6,14,16-17,21H,5,7-13H2,1-4H3,(H,22,23)/t14-,16+,17+,19+,20+/m1/s1
InChIKeyWJKNXKAPAFRTHJ-GVJFSJSTSA-N
XLogP4.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 23786409
[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol
CID 100916653
(Z)-5-[(1S,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enal
CID 162980217
(3R)-5-[(1S,2R,4aS,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162915903
(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 38349651
(3R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359358
5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 162853711
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
CID 162939506
1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 162975926
[3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate
CID 163034449
(4aS,5R,6S,8aR)-6-(hydroxymethyl)-5,8a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162882038

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 102378298) is (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC1=CCC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](CO)CC[C@@]12C.
What is the InChIKey of (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is WJKNXKAPAFRTHJ-GVJFSJSTSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(12-18(22)23)8-10-20(4)16(13-21)9-11-19(3)15(2)6-5-7-17(19)20/h6,14,16-17,21H,5,7-13H2,1-4H3,(H,22,23)/t14-,16+,17+,19+,20+/m1/s1.
What are the key properties of (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 322.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 102378298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).